[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate

C25H28N2O5S — CID 34872762

IUPAC[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H28N2O5S/c1-3-19-8-10-20(11-9-19)17-27(2)24(28)18-32-25(29)14-15-26-33(30,31)23-13-12-21-6-4-5-7-22(21)16-23/h4-13,16,26H,3,14-15,17-18H2,1-2H3
InChIKeyZARPLOOBJGPEIS-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.27
Rot. Bonds10

About [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 34872762) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID34872762
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H28N2O5S/c1-3-19-8-10-20(11-9-19)17-27(2)24(28)18-32-25(29)14-15-26-33(30,31)23-13-12-21-6-4-5-7-22(21)16-23/h4-13,16,26H,3,14-15,17-18H2,1-2H3
InChIKeyZARPLOOBJGPEIS-UHFFFAOYSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 31436406
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 33147743
N-[(4-chlorophenyl)methyl]-N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26594048
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16560413
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628
3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 119232709
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499614

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 34872762) is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate is CCc1ccc(CN(C)C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is ZARPLOOBJGPEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-3-19-8-10-20(11-9-19)17-27(2)24(28)18-32-25(29)14-15-26-33(30,31)23-13-12-21-6-4-5-7-22(21)16-23/h4-13,16,26H,3,14-15,17-18H2,1-2H3.
What are the key properties of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 468.58 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 34872762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).